In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms, the water temperature was varied from 210≤T≤380~K. The results of our simulations reveal that water present a non-Arrhenius to Arrhenius diffusion crossover. The confinement shifts the diffusion transition to higher temperatures when compared with the bulk system. In addition, for narrower nanotubes, water diffuses in a single line which leads to a mobility independent of the activation energy.
@article{arxiv.2009.13611,
title = {Water diffusion in carbon nanotubes: interplay between confinement, surface deformation and temperature},
author = {Bruno H. S. Mendonça and Patricia Ternes and Evy Salcedo and Alan B. de Oliveira and Marcia C. Barbosa},
journal= {arXiv preprint arXiv:2009.13611},
year = {2021}
}